IHR 1 - ≥99%(HPLC) , CAS No.548779-60-8

CAS: 548779-60-8 Cat. No.: I286903 Molecular Weight: 454.13

GRADE & PURITY ≥99%(HPLC)

Synonyms

N,N'-1,4-Phenylenebis[2,5-dichlorobenzamide] | IHR-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N, N'-1, 4-Phenylenebis[2, 5-dichlorobenzamide] | IHR-1

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent Smo antagonist (IC50= 7.6 nM). Selectively inhibits Hedgehog signaling over Wnt and Notch signaling pathways. Blocks Smo accumulation in primary ciliumin vitro.Fluorescent Analogalso available.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488192078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192078
• Canonical Smiles: C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Cl)Cl
• IUPAC Name: 2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]phenyl]benzamide
• InChIKey: VCLHHRGZKNUOAQ-UHFFFAOYSA-N
• INCHI: 1S/C20H12Cl4N2O2/c21-11-1-7-17(23)15(9-11)19(27)25-13-3-5-14(6-4-13)26-20(28)16-10-12(22)2-8-18(16)24/h1-10H,(H,25,27)(H,26,28)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Cl)Cl
• Molecular Weight: 454.13
• Reaxy-Rn: 28625532
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28625532&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 9.08, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 454.100 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 453.962 Da
• Monoisotopic Mass: 451.965 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 508.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1